Photolysis of dimethylcarbamoyl azide in an argon matrix: Spectroscopic identification of dimethylamino isocyanate and 1,1-dimethyldiazene

Pasinszki, Tibor, Krebsz, Melinda, Tarczay, György and Wentrup, Curt (2013) Photolysis of dimethylcarbamoyl azide in an argon matrix: Spectroscopic identification of dimethylamino isocyanate and 1,1-dimethyldiazene. Journal of Organic Chemistry, 78 23: 11985-11991. doi:10.1021/jo402023m


Author Pasinszki, Tibor
Krebsz, Melinda
Tarczay, György
Wentrup, Curt
Title Photolysis of dimethylcarbamoyl azide in an argon matrix: Spectroscopic identification of dimethylamino isocyanate and 1,1-dimethyldiazene
Journal name Journal of Organic Chemistry   Check publisher's open access policy
ISSN 0022-3263
1520-6904
Publication date 2013-12-06
Sub-type Article (original research)
DOI 10.1021/jo402023m
Volume 78
Issue 23
Start page 11985
End page 11991
Total pages 7
Place of publication Washington, DC, United States
Publisher American Chemical Society
Collection year 2014
Language eng
Abstract The UV photolysis of dimethylcarbamoyl azide has been investigated in an argon matrix at cryogenic temperatures. The products of the photolysis were identified by infrared spectroscopy supported by quantum-chemical calculations. Sequential formation of dimethylamino isocyanate (Me2N-NCO), 1,1-dimethyldiazene (Me2N=N), and ethane was established. Therefore, the major decomposition channel is identified as Me2NC(O)N 3 → Me2N-NCO → Me2N=N → Me-Me, via consecutive N2, CO, and N2 eliminations. Ground-state geometries, vibrational frequencies, IR intensities, and UV excitation energies of the transient dimethylamino isocyanate and 1,1-dimethyldiazene have been computed using the B3LYP and SAC-CI methods and the aug-cc-pVTZ basis set.
Q-Index Code C1
Q-Index Status Confirmed Code
Institutional Status UQ

Document type: Journal Article
Sub-type: Article (original research)
Collections: Official 2014 Collection
School of Chemistry and Molecular Biosciences
 
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